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1. OptiMol OptiMol Public

   Optimization of binding affinities in chemical space for drug discovery

   Python 36 12

2. interpretGCN interpretGCN Public

   Implementation of Integrated Gradients to interpret molecular GCN predictions

   Python 2

3. rna_ne rna_ne Public

   Learning unsupervised nucleotide embeddings for RNA graphs

   Python 6 1

4. vina_docking vina_docking Public

   Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina

   Python 22 5